1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide

C21H24N8O3 — CID 4895682

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-c2c(C(=O)NN=CC3CC=CCC3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C21H24N8O3/c1-2-12-31-16-10-8-15(9-11-16)18-17(24-28-29(18)20-19(22)26-32-27-20)21(30)25-23-13-14-6-4-3-5-7-14/h3-4,8-11,13-14H,2,5-7,12H2,1H3,(H2,22,26)(H,25,30)
InChIKeyYFTUSUAQOAVRKK-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.76
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide (PubChem CID 4895682) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide
PubChem CID4895682
Molecular FormulaC21H24N8O3
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-c2c(C(=O)NN=CC3CC=CCC3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C21H24N8O3/c1-2-12-31-16-10-8-15(9-11-16)18-17(24-28-29(18)20-19(22)26-32-27-20)21(30)25-23-13-14-6-4-3-5-7-14/h3-4,8-11,13-14H,2,5-7,12H2,1H3,(H2,22,26)(H,25,30)
InChIKeyYFTUSUAQOAVRKK-UHFFFAOYSA-N
XLogP2.76
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6541525
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6878078
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6886306
methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 6161411
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
CID 3723059
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide
CID 6881485
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6224301
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 6375440
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 3431024
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 6886019
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6887507
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 4860095

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide (CID 4895682) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide is CCCOc1ccc(-c2c(C(=O)NN=CC3CC=CCC3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide?
The InChIKey is YFTUSUAQOAVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-2-12-31-16-10-8-15(9-11-16)18-17(24-28-29(18)20-19(22)26-32-27-20)21(30)25-23-13-14-6-4-3-5-7-14/h3-4,8-11,13-14H,2,5-7,12H2,1H3,(H2,22,26)(H,25,30).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 4895682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).